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Dye 26

CAT: 1596-AR-D02610-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02610-04Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76871-75-5
Synonyms
4- ((Z) -2- (2-chloro-3- (2- (2-phenyl-4H-thiochromen-4-ylidene) ethylidene) cyclohex-1-en-1-yl) vinyl) -2-phenylthiochromenylium perchlorate;4H-1-Benzothiopyran, 1-benzothiopyrylium deriv.; Dye 26; IR 26; NSC 379522
Molecular Formula
C40H30ClS2. ClO4
Molecular Weight
610.25 99.45
API Name
Dyes

Chemical Information

4-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium perchlorate
CAS Number76871-75-5
PubChem CID5702715
IUPAC Name4-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium perchlorate
Molecular FormulaC40H30Cl2O4S2
Molecular Weight709.7
Topological Polar Surface Area128
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1130
SMILES
C1CC(=C(/C(=C/C=C/2\C=C(SC3=CC=CC=C32)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[S+]C6=CC=CC=C65)C7=CC=CC=C7.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C40H30ClS2.ClHO4/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;2-1(3,4)5/h1-10,12-15,18-27H,11,16-17H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
UQPOJGGXKFKEGG-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 4-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium perchlorate
CAS: 76871-75-5
CID: 5702715
Formula: C40H30Cl2O4S2
MW: 709.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight709.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass708.0962572
Monoisotopic Mass708.0962572
Topological Polar Surface Area128 Ų
Heavy Atom Count48
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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